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Zr₆Fe₁₂Ge₄C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull

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Structure

Formula: Zr₆Fe₁₂Ge₄C
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 23
Lattice a, b, c: 7.482 Å7.482 Å7.482 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 322.45 Å³
Density: 7.83 g/cm³

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Stable, unique, novel Fe-rich compounds, loop 5: two new Zr–Fe–Si carbides hold up in DFT

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Structure

Formula: Zr₆Fe₁₂Ge₄C
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 23
Lattice a, b, c: 7.482 Å7.482 Å7.482 Å
Angles α, β, γ: 109.47°109.47°109.47°
Volume: 322.45 Å³
Density: 7.83 g/cm³

Attribution

Primitive cell (23 atoms), relaxed with Orb v3. Built by substitution from the U₆Co₁₂Ge₄C prototype (U→Zr, Co→Fe). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 8.7 meV/atom; +22.6 meV/atom above ZrFeGe + Zr₃GeC₂ + Zr₂Fe₃Ge + Fe in PBE (ABACUS, TZDP single point). Sun-tetragonal campaign, loop 5: a sibling of Zr₆Fe₁₂Si₄C that does not hold up.

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Type: .cif file
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Stable, unique, novel Fe-rich compounds, loop 5: two new Zr–Fe–Si carbides hold up in DFT

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Zr₆Fe₁₂Ge₄C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull

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Structure

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Structure

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